CID 123811

Gly-arg-gly-asp-ser

Structural Information

Molecular Formula
C17H30N8O9
SMILES
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN)CN=C(N)N
InChI
InChI=1S/C17H30N8O9/c18-5-11(27)23-8(2-1-3-21-17(19)20)14(31)22-6-12(28)24-9(4-13(29)30)15(32)25-10(7-26)16(33)34/h8-10,26H,1-7,18H2,(H,22,31)(H,23,27)(H,24,28)(H,25,32)(H,29,30)(H,33,34)(H4,19,20,21)/t8-,9-,10-/m0/s1
InChIKey
RGNVSYKVCGAEHK-GUBZILKMSA-N
Compound name
(3S)-3-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

260
References

2155
Patents

490.21356 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22084 209.0
[M+Na]+ 513.20278 231.2
[M+NH4]+ 508.24738 220.5
[M+K]+ 529.17672 210.3
[M-H]- 489.20628 233.0
[M+Na-2H]- 511.18823 234.6
[M]+ 490.21301 219.4
[M]- 490.21411 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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